1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide

C25H33ClN2O5S — CID 94016374

IUPAC1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1OCC
InChIInChI=1S/C25H33ClN2O5S/c1-4-32-23-10-9-21(16-24(23)33-5-2)18(3)27-25(29)20-11-13-28(14-12-20)34(30,31)17-19-7-6-8-22(26)15-19/h6-10,15-16,18,20H,4-5,11-14,17H2,1-3H3,(H,27,29)/t18-/m1/s1
InChIKeyHLJOAVWUJPDGSH-GOSISDBHSA-N
MW509.07 g/mol
LogP4.56
Rot. Bonds10

About 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide

1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 94016374) has the molecular formula C25H33ClN2O5S and a molecular weight of 509.07 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID94016374
Molecular FormulaC25H33ClN2O5S
Molecular Weight509.07 g/mol
Exact Mass508.18
IUPAC Name1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1OCC
InChIInChI=1S/C25H33ClN2O5S/c1-4-32-23-10-9-21(16-24(23)33-5-2)18(3)27-25(29)20-11-13-28(14-12-20)34(30,31)17-19-7-6-8-22(26)15-19/h6-10,15-16,18,20H,4-5,11-14,17H2,1-3H3,(H,27,29)/t18-/m1/s1
InChIKeyHLJOAVWUJPDGSH-GOSISDBHSA-N
XLogP4.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.07
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92674146
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 132623033
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperidine-4-carboxamide
CID 100730031
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 94015750
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylpropyl]piperidine-4-carboxamide
CID 92679179
1-[(3-chlorophenyl)methylsulfonyl]-N-[(2-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43908767
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551537
1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methyl-1-phenylbutyl)piperidine-4-carboxamide
CID 43885252
N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873121
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92675014
1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 51940554
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
CID 133201697

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide (CID 94016374) is 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide is CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1OCC.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is HLJOAVWUJPDGSH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33ClN2O5S/c1-4-32-23-10-9-21(16-24(23)33-5-2)18(3)27-25(29)20-11-13-28(14-12-20)34(30,31)17-19-7-6-8-22(26)15-19/h6-10,15-16,18,20H,4-5,11-14,17H2,1-3H3,(H,27,29)/t18-/m1/s1.
What are the key properties of 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide?
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 509.07 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 94016374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).